methyl 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylate

C11H14BrIN3O3P — CID 163295988

IUPACmethyl 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(Br)n(PI)n2)CC1
InChIInChI=1S/C11H14BrIN3O3P/c1-19-11(18)7-2-4-15(5-3-7)10(17)8-6-9(12)16(14-8)20-13/h6-7,20H,2-5H2,1H3
InChIKeyGBKICKFTOCTMMX-UHFFFAOYSA-N
MW474.03 g/mol
LogP2.46
Rot. Bonds3

About methyl 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylate

methyl 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylate (PubChem CID 163295988) has the molecular formula C11H14BrIN3O3P and a molecular weight of 474.03 g/mol. Its IUPAC name is methyl 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylate
PubChem CID163295988
Molecular FormulaC11H14BrIN3O3P
Molecular Weight474.03 g/mol
Exact Mass472.90
IUPAC Namemethyl 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cc(Br)n(PI)n2)CC1
InChIInChI=1S/C11H14BrIN3O3P/c1-19-11(18)7-2-4-15(5-3-7)10(17)8-6-9(12)16(14-8)20-13/h6-7,20H,2-5H2,1H3
InChIKeyGBKICKFTOCTMMX-UHFFFAOYSA-N
XLogP2.46
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.03
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylate (CID 163295988) is methyl 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2cc(Br)n(PI)n2)CC1.
What is the InChIKey of methyl 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylate?
The InChIKey is GBKICKFTOCTMMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrIN3O3P/c1-19-11(18)7-2-4-15(5-3-7)10(17)8-6-9(12)16(14-8)20-13/h6-7,20H,2-5H2,1H3.
What are the key properties of methyl 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylate?
methyl 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylate has a molecular weight of 474.03 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-bromo-1-iodophosphanylpyrazole-3-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 163295988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).